2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine

C28H31N5O2S2 — CID 71562820

IUPAC2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine
SMILESCc1ccc2c(c1)cc(CN1c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc31)n2S(C)(=O)=O
InChIInChI=1S/C28H31N5O2S2/c1-19-9-10-25-21(15-19)17-22(33(25)37(4,34)35)18-32-26-8-6-5-7-24(26)29-27(23-16-20(2)36-28(23)32)31-13-11-30(3)12-14-31/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyOYQIVHYANKHNBU-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.10
Rot. Bonds3

About 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine

2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine (PubChem CID 71562820) has the molecular formula C28H31N5O2S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine
PubChem CID71562820
Molecular FormulaC28H31N5O2S2
Molecular Weight533.72 g/mol
Exact Mass533.19
IUPAC Name2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine
SMILESCc1ccc2c(c1)cc(CN1c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc31)n2S(C)(=O)=O
InChIInChI=1S/C28H31N5O2S2/c1-19-9-10-25-21(15-19)17-22(33(25)37(4,34)35)18-32-26-8-6-5-7-24(26)29-27(23-16-20(2)36-28(23)32)31-13-11-30(3)12-14-31/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyOYQIVHYANKHNBU-UHFFFAOYSA-N
XLogP5.10
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
CID 18315391
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid
CID 46782615
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate;octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
CID 160756870
methyl 4-chloro-4-oxobutanoate;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;4-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]-4-oxobutanoic acid
CID 159984499
1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate
CID 137139848
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine
CID 70302364
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683
2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 54487791
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine (CID 71562820) is 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine is Cc1ccc2c(c1)cc(CN1c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc31)n2S(C)(=O)=O.
What is the InChIKey of 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is OYQIVHYANKHNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S2/c1-19-9-10-25-21(15-19)17-22(33(25)37(4,34)35)18-32-26-8-6-5-7-24(26)29-27(23-16-20(2)36-28(23)32)31-13-11-30(3)12-14-31/h5-10,15-17H,11-14,18H2,1-4H3.
What are the key properties of 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine?
2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 533.72 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-[(5-methyl-1-methylsulfonylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 71562820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).